Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -- N2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.28983 -0.00862 -0.60894 N -1.13904 -1.33983 -0.34372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.289833 -0.008619 -0.608943 2 7 0 -1.139044 -1.339827 -0.343722 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.800565 2 7 0 0.000000 0.000000 -0.800565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 28.1559779 28.1559779 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 16.1946145175 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.13D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.273201651 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.51709 -14.51695 -0.89161 -0.66500 -0.39633 Alpha occ. eigenvalues -- -0.35675 -0.35675 Alpha virt. eigenvalues -- -0.16997 -0.16997 0.02942 0.60386 0.62017 Alpha virt. eigenvalues -- 0.62635 0.62635 0.71649 0.71649 0.74883 Alpha virt. eigenvalues -- 1.01693 1.42786 1.42786 1.60379 1.60379 Alpha virt. eigenvalues -- 1.69489 1.73784 1.73784 2.09185 2.09185 Alpha virt. eigenvalues -- 2.61871 3.13711 3.47993 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.51709 -14.51695 -0.89161 -0.66500 -0.39633 1 1 N 1S 0.70220 0.70221 -0.15257 -0.16708 -0.04821 2 2S 0.02363 0.02357 0.34824 0.38832 0.10003 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00067 -0.00040 -0.11891 0.09550 0.46602 6 3S 0.00176 0.00199 0.30385 0.47472 0.22123 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 0.00023 -0.03853 0.01904 0.25004 10 4XX -0.00540 -0.00544 -0.00878 -0.00602 0.00063 11 4YY -0.00540 -0.00544 -0.00878 -0.00602 0.00063 12 4ZZ -0.00531 -0.00558 0.01618 -0.01792 -0.03117 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70220 -0.70221 -0.15257 0.16708 -0.04821 17 2S 0.02363 -0.02357 0.34824 -0.38832 0.10003 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00067 -0.00040 0.11891 0.09550 -0.46602 21 3S 0.00176 -0.00199 0.30385 -0.47472 0.22123 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00022 0.00023 0.03853 0.01904 -0.25004 25 4XX -0.00540 0.00544 -0.00878 0.00602 0.00063 26 4YY -0.00540 0.00544 -0.00878 0.00602 0.00063 27 4ZZ -0.00531 0.00558 0.01618 0.01792 -0.03117 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.35675 -0.35675 -0.16997 -0.16997 0.02942 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.06993 2 2S 0.00000 0.00000 0.00000 0.00000 -0.18164 3 2PX 0.00000 0.44755 0.00000 0.50560 0.00000 4 2PY 0.44755 0.00000 0.50560 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53406 6 3S 0.00000 0.00000 0.00000 0.00000 -0.50235 7 3PX 0.00000 0.29984 0.00000 0.38048 0.00000 8 3PY 0.29984 0.00000 0.38048 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.64937 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00499 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00499 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02714 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02115 0.00000 0.00740 0.00000 15 4YZ -0.02115 0.00000 0.00740 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06993 17 2S 0.00000 0.00000 0.00000 0.00000 0.18164 18 2PX 0.00000 0.44755 0.00000 -0.50560 0.00000 19 2PY 0.44755 0.00000 -0.50560 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53406 21 3S 0.00000 0.00000 0.00000 0.00000 0.50235 22 3PX 0.00000 0.29984 0.00000 -0.38048 0.00000 23 3PY 0.29984 0.00000 -0.38048 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.64937 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00499 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00499 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02714 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02115 0.00000 0.00740 0.00000 30 4YZ 0.02115 0.00000 0.00740 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.60386 0.62017 0.62635 0.62635 0.71649 1 1 N 1S 0.02563 0.01059 0.00000 0.00000 0.00000 2 2S -0.28034 -0.81346 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.69591 0.00000 4 2PY 0.00000 0.00000 0.69591 0.00000 -0.66599 5 2PZ -0.59292 -0.22798 0.00000 0.00000 0.00000 6 3S -0.23148 1.13220 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.64398 0.00000 8 3PY 0.00000 0.00000 -0.64398 0.00000 0.97223 9 3PZ 1.18088 0.27153 0.00000 0.00000 0.00000 10 4XX -0.04246 -0.15437 0.00000 0.00000 0.00000 11 4YY -0.04246 -0.15437 0.00000 0.00000 0.00000 12 4ZZ -0.11223 -0.21598 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00652 0.00000 15 4YZ 0.00000 0.00000 -0.00652 0.00000 0.03135 16 2 N 1S -0.02563 0.01059 0.00000 0.00000 0.00000 17 2S 0.28034 -0.81346 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.69591 0.00000 19 2PY 0.00000 0.00000 0.69591 0.00000 0.66599 20 2PZ -0.59292 0.22798 0.00000 0.00000 0.00000 21 3S 0.23148 1.13220 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.64398 0.00000 23 3PY 0.00000 0.00000 -0.64398 0.00000 -0.97223 24 3PZ 1.18088 -0.27153 0.00000 0.00000 0.00000 25 4XX 0.04246 -0.15437 0.00000 0.00000 0.00000 26 4YY 0.04246 -0.15437 0.00000 0.00000 0.00000 27 4ZZ 0.11223 -0.21598 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00652 0.00000 30 4YZ 0.00000 0.00000 0.00652 0.00000 0.03135 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.71649 0.74883 1.01693 1.42786 1.42786 1 1 N 1S 0.00000 0.01388 -0.04660 0.00000 0.00000 2 2S 0.00000 0.29040 -1.06852 0.00000 0.00000 3 2PX -0.66599 0.00000 0.00000 0.00000 0.01253 4 2PY 0.00000 0.00000 0.00000 0.01253 0.00000 5 2PZ 0.00000 -0.61277 0.20798 0.00000 0.00000 6 3S 0.00000 -0.23397 2.90078 0.00000 0.00000 7 3PX 0.97223 0.00000 0.00000 0.00000 0.07722 8 3PY 0.00000 0.00000 0.00000 0.07722 0.00000 9 3PZ 0.00000 0.71621 -1.54335 0.00000 0.00000 10 4XX 0.00000 -0.00240 -0.15677 0.00000 0.00000 11 4YY 0.00000 -0.00240 -0.15677 0.00000 0.00000 12 4ZZ 0.00000 0.25650 -0.21579 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03135 0.00000 0.00000 0.00000 0.65993 15 4YZ 0.00000 0.00000 0.00000 0.65993 0.00000 16 2 N 1S 0.00000 0.01388 0.04660 0.00000 0.00000 17 2S 0.00000 0.29040 1.06852 0.00000 0.00000 18 2PX 0.66599 0.00000 0.00000 0.00000 0.01253 19 2PY 0.00000 0.00000 0.00000 0.01253 0.00000 20 2PZ 0.00000 0.61277 0.20798 0.00000 0.00000 21 3S 0.00000 -0.23397 -2.90078 0.00000 0.00000 22 3PX -0.97223 0.00000 0.00000 0.00000 0.07722 23 3PY 0.00000 0.00000 0.00000 0.07722 0.00000 24 3PZ 0.00000 -0.71621 -1.54335 0.00000 0.00000 25 4XX 0.00000 -0.00240 0.15677 0.00000 0.00000 26 4YY 0.00000 -0.00240 0.15677 0.00000 0.00000 27 4ZZ 0.00000 0.25650 0.21579 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03135 0.00000 0.00000 0.00000 -0.65993 30 4YZ 0.00000 0.00000 0.00000 -0.65993 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.60379 1.60379 1.69489 1.73784 1.73784 1 1 N 1S 0.00000 0.00000 0.02881 0.00000 0.00000 2 2S 0.00000 0.00000 -0.32719 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.32169 0.00000 0.00000 6 3S 0.00000 0.00000 0.12106 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.23204 0.00000 0.00000 10 4XX 0.60466 0.00000 -0.29611 0.62039 0.00000 11 4YY -0.60466 0.00000 -0.29611 -0.62039 0.00000 12 4ZZ 0.00000 0.00000 0.62894 0.00000 0.00000 13 4XY 0.00000 0.69820 0.00000 0.00000 0.71637 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.02881 0.00000 0.00000 17 2S 0.00000 0.00000 -0.32719 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.32169 0.00000 0.00000 21 3S 0.00000 0.00000 0.12106 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.23204 0.00000 0.00000 25 4XX 0.60466 0.00000 -0.29611 -0.62039 0.00000 26 4YY -0.60466 0.00000 -0.29611 0.62039 0.00000 27 4ZZ 0.00000 0.00000 0.62894 0.00000 0.00000 28 4XY 0.00000 0.69820 0.00000 0.00000 -0.71637 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.09185 2.09185 2.61871 3.13711 3.47993 1 1 N 1S 0.00000 0.00000 -0.09259 -0.28225 -0.30040 2 2S 0.00000 0.00000 -0.37671 1.02152 0.95024 3 2PX 0.00000 0.06529 0.00000 0.00000 0.00000 4 2PY 0.06529 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.07344 0.02363 0.10072 6 3S 0.00000 0.00000 2.03282 0.95301 1.75923 7 3PX 0.00000 -0.25690 0.00000 0.00000 0.00000 8 3PY -0.25690 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.32709 -0.05373 -0.37969 10 4XX 0.00000 0.00000 -0.62266 -0.97860 -0.96442 11 4YY 0.00000 0.00000 -0.62266 -0.97860 -0.96442 12 4ZZ 0.00000 0.00000 0.86933 -0.76502 -1.12067 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.78939 0.00000 0.00000 0.00000 15 4YZ 0.78939 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.09259 -0.28225 0.30040 17 2S 0.00000 0.00000 0.37671 1.02152 -0.95024 18 2PX 0.00000 -0.06529 0.00000 0.00000 0.00000 19 2PY -0.06529 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.07344 -0.02363 0.10072 21 3S 0.00000 0.00000 -2.03282 0.95301 -1.75923 22 3PX 0.00000 0.25690 0.00000 0.00000 0.00000 23 3PY 0.25690 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.32709 0.05373 -0.37969 25 4XX 0.00000 0.00000 0.62266 -0.97860 0.96442 26 4YY 0.00000 0.00000 0.62266 -0.97860 0.96442 27 4ZZ 0.00000 0.00000 -0.86933 -0.76502 1.12067 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.78939 0.00000 0.00000 0.00000 30 4YZ 0.78939 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07940 2 2S -0.17939 0.56636 3 2PX 0.00000 0.00000 0.40060 4 2PY 0.00000 0.00000 0.00000 0.40060 5 2PZ -0.04206 0.08453 0.00000 0.00000 0.48086 6 3S -0.26741 0.62475 0.00000 0.00000 0.22460 7 3PX 0.00000 0.00000 0.26838 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26838 0.00000 9 3PZ -0.01808 0.03799 0.00000 0.00000 0.24585 10 4XX -0.01060 -0.01118 0.00000 0.00000 0.00153 11 4YY -0.01060 -0.01118 0.00000 0.00000 0.00153 12 4ZZ -0.01125 -0.00940 0.00000 0.00000 -0.03631 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01893 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01893 0.00000 16 2 N 1S -0.00466 0.01394 0.00000 0.00000 0.02289 17 2S 0.01394 -0.03904 0.00000 0.00000 -0.06377 18 2PX 0.00000 0.00000 0.40060 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40060 0.00000 20 2PZ -0.02289 0.06377 0.00000 0.00000 -0.44438 21 3S 0.04426 -0.11282 0.00000 0.00000 0.04326 22 3PX 0.00000 0.00000 0.26838 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.26838 0.00000 24 3PZ 0.00600 -0.00840 0.00000 0.00000 -0.23857 25 4XX 0.00066 -0.00131 0.00000 0.00000 0.00383 26 4YY 0.00066 -0.00131 0.00000 0.00000 0.00383 27 4ZZ -0.00754 0.01896 0.00000 0.00000 -0.02948 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01893 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01893 0.00000 6 7 8 9 10 6 3S 0.73327 7 3PX 0.00000 0.17981 8 3PY 0.00000 0.00000 0.17981 9 3PZ 0.10530 0.00000 0.00000 0.12874 10 4XX -0.01082 0.00000 0.00000 0.00076 0.00035 11 4YY -0.01082 0.00000 0.00000 0.00076 0.00035 12 4ZZ -0.02102 0.00000 0.00000 -0.01752 0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01269 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01269 0.00000 0.00000 16 2 N 1S 0.04426 0.00000 0.00000 -0.00600 0.00066 17 2S -0.11282 0.00000 0.00000 0.00840 -0.00131 18 2PX 0.00000 0.26838 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.26838 0.00000 0.00000 20 2PZ -0.04326 0.00000 0.00000 -0.23857 -0.00383 21 3S -0.16819 0.00000 0.00000 0.06914 0.00066 22 3PX 0.00000 0.17981 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.17981 0.00000 0.00000 24 3PZ -0.06914 0.00000 0.00000 -0.12729 -0.00122 25 4XX 0.00066 0.00000 0.00000 0.00122 0.00008 26 4YY 0.00066 0.00000 0.00000 0.00122 0.00008 27 4ZZ 0.01305 0.00000 0.00000 -0.01615 -0.00054 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01269 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01269 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00001 0.00323 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00089 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 N 1S 0.00066 -0.00754 0.00000 0.00000 0.00000 17 2S -0.00131 0.01896 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01893 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01893 20 2PZ -0.00383 0.02948 0.00000 0.00000 0.00000 21 3S 0.00066 0.01305 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01269 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01269 24 3PZ -0.00122 0.01615 0.00000 0.00000 0.00000 25 4XX 0.00008 -0.00054 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00054 0.00000 0.00000 0.00000 27 4ZZ -0.00054 0.00182 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00089 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00089 16 17 18 19 20 16 2 N 1S 2.07940 17 2S -0.17939 0.56636 18 2PX 0.00000 0.00000 0.40060 19 2PY 0.00000 0.00000 0.00000 0.40060 20 2PZ 0.04206 -0.08453 0.00000 0.00000 0.48086 21 3S -0.26741 0.62475 0.00000 0.00000 -0.22460 22 3PX 0.00000 0.00000 0.26838 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.26838 0.00000 24 3PZ 0.01808 -0.03799 0.00000 0.00000 0.24585 25 4XX -0.01060 -0.01118 0.00000 0.00000 -0.00153 26 4YY -0.01060 -0.01118 0.00000 0.00000 -0.00153 27 4ZZ -0.01125 -0.00940 0.00000 0.00000 0.03631 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01893 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01893 0.00000 21 22 23 24 25 21 3S 0.73327 22 3PX 0.00000 0.17981 23 3PY 0.00000 0.00000 0.17981 24 3PZ -0.10530 0.00000 0.00000 0.12874 25 4XX -0.01082 0.00000 0.00000 -0.00076 0.00035 26 4YY -0.01082 0.00000 0.00000 -0.00076 0.00035 27 4ZZ -0.02102 0.00000 0.00000 0.01752 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01269 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01269 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ 0.00001 0.00323 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00089 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07940 2 2S -0.03986 0.56636 3 2PX 0.00000 0.00000 0.40060 4 2PY 0.00000 0.00000 0.00000 0.40060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48086 6 3S -0.04596 0.48450 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13937 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13937 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12767 10 4XX -0.00053 -0.00711 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00711 0.00000 0.00000 0.00000 12 4ZZ -0.00057 -0.00598 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00001 0.00000 0.00000 -0.00006 17 2S 0.00001 -0.00144 0.00000 0.00000 0.00425 18 2PX 0.00000 0.00000 0.00691 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00691 0.00000 20 2PZ -0.00006 0.00425 0.00000 0.00000 0.04876 21 3S 0.00116 -0.01958 0.00000 0.00000 -0.00662 22 3PX 0.00000 0.00000 0.02946 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02946 0.00000 24 3PZ 0.00042 -0.00314 0.00000 0.00000 0.05501 25 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00013 26 4YY 0.00000 -0.00002 0.00000 0.00000 -0.00013 27 4ZZ -0.00006 0.00268 0.00000 0.00000 0.00623 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00108 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00108 0.00000 6 7 8 9 10 6 3S 0.73327 7 3PX 0.00000 0.17981 8 3PY 0.00000 0.00000 0.17981 9 3PZ 0.00000 0.00000 0.00000 0.12874 10 4XX -0.00725 0.00000 0.00000 0.00000 0.00035 11 4YY -0.00725 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.01409 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00116 0.00000 0.00000 0.00042 0.00000 17 2S -0.01958 0.00000 0.00000 -0.00314 -0.00002 18 2PX 0.00000 0.02946 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02946 0.00000 0.00000 20 2PZ -0.00662 0.00000 0.00000 0.05501 -0.00013 21 3S -0.06372 0.00000 0.00000 -0.03650 0.00010 22 3PX 0.00000 0.06812 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06812 0.00000 0.00000 24 3PZ -0.03650 0.00000 0.00000 0.04539 -0.00039 25 4XX 0.00010 0.00000 0.00000 -0.00039 0.00000 26 4YY 0.00010 0.00000 0.00000 -0.00039 0.00000 27 4ZZ 0.00342 0.00000 0.00000 0.00660 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00185 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00185 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00000 0.00323 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00089 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 N 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 17 2S -0.00002 0.00268 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00108 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00108 20 2PZ -0.00013 0.00623 0.00000 0.00000 0.00000 21 3S 0.00010 0.00342 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00185 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00185 24 3PZ -0.00039 0.00660 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 0.00065 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 16 17 18 19 20 16 2 N 1S 2.07940 17 2S -0.03986 0.56636 18 2PX 0.00000 0.00000 0.40060 19 2PY 0.00000 0.00000 0.00000 0.40060 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.48086 21 3S -0.04596 0.48450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13937 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.13937 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12767 25 4XX -0.00053 -0.00711 0.00000 0.00000 0.00000 26 4YY -0.00053 -0.00711 0.00000 0.00000 0.00000 27 4ZZ -0.00057 -0.00598 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.73327 22 3PX 0.00000 0.17981 23 3PY 0.00000 0.00000 0.17981 24 3PZ 0.00000 0.00000 0.00000 0.12874 25 4XX -0.00725 0.00000 0.00000 0.00000 0.00035 26 4YY -0.00725 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.01409 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ 0.00000 0.00323 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00089 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 N 1S 1.99342 2 2S 0.97352 3 2PX 0.57742 4 2PY 0.57742 5 2PZ 0.71585 6 3S 1.02158 7 3PX 0.41861 8 3PY 0.41861 9 3PZ 0.32341 10 4XX -0.01491 11 4YY -0.01491 12 4ZZ 0.00204 13 4XY 0.00000 14 4XZ 0.00397 15 4YZ 0.00397 16 2 N 1S 1.99342 17 2S 0.97352 18 2PX 0.57742 19 2PY 0.57742 20 2PZ 0.71585 21 3S 1.02158 22 3PX 0.41861 23 3PY 0.41861 24 3PZ 0.32341 25 4XX -0.01491 26 4YY -0.01491 27 4ZZ 0.00204 28 4XY 0.00000 29 4XZ 0.00397 30 4YZ 0.00397 Condensed to atoms (all electrons): 1 2 1 N 6.664703 0.335297 2 N 0.335297 6.664703 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 56.7951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0190 YY= -11.0190 ZZ= -11.2559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0790 YY= 0.0790 ZZ= -0.1579 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4769 YYYY= -9.4769 ZZZZ= -52.0987 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1590 XXZZ= -9.9662 YYZZ= -9.9662 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.619461451745D+01 E-N=-2.871707115230D+02 KE= 1.073994988763D+02 Symmetry AG KE= 5.189646676351D+01 Symmetry B1G KE= 6.756132138183D-31 Symmetry B2G KE= 3.283801835162D-31 Symmetry B3G KE= 1.722090541854D-31 Symmetry AU KE= 7.023363625600D-31 Symmetry B1U KE= 4.899938436071D+01 Symmetry B2U KE= 3.251823876032D+00 Symmetry B3U KE= 3.251823876032D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.517092 21.977665 2 (SGU)--O -14.516947 21.978841 3 (SGG)--O -0.891607 2.057009 4 (SGU)--O -0.664996 2.520851 5 (SGG)--O -0.396329 1.913560 6 (PIU)--O -0.356749 1.625912 7 (PIU)--O -0.356749 1.625912 8 (PIG)--V -0.169972 2.042450 9 (PIG)--V -0.169972 2.042450 10 (SGU)--V 0.029416 2.725794 11 (SGU)--V 0.603859 2.360389 12 (SGG)--V 0.620168 1.872619 13 (PIU)--V 0.626349 2.701850 14 (PIU)--V 0.626349 2.701850 15 (PIG)--V 0.716492 2.528256 16 (PIG)--V 0.716492 2.528256 17 (SGG)--V 0.748826 2.319071 18 (SGU)--V 1.016935 1.981273 19 (PIU)--V 1.427860 2.542963 20 (PIU)--V 1.427860 2.542963 21 (DLTG)--V 1.603790 2.726645 22 (DLTG)--V 1.603790 2.726645 23 (SGG)--V 1.694891 3.322361 24 (DLTU)--V 1.737843 2.877222 25 (DLTU)--V 1.737843 2.877222 26 (PIG)--V 2.091852 3.300908 27 (PIG)--V 2.091852 3.300908 28 (SGU)--V 2.618712 4.007606 29 (SGG)--V 3.137113 8.586632 30 (SGU)--V 3.479933 9.079440 Total kinetic energy from orbitals= 1.073994988763D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.43311 2 N 1 S Val( 2S) 1.89054 -0.78928 3 N 1 S Ryd( 3S) 0.00436 0.97252 4 N 1 S Ryd( 4S) 0.00000 3.22577 5 N 1 px Val( 2p) 0.99884 -0.26151 6 N 1 px Ryd( 3p) 0.00013 0.67171 7 N 1 py Val( 2p) 0.99884 -0.26151 8 N 1 py Ryd( 3p) 0.00013 0.67171 9 N 1 pz Val( 2p) 1.10203 -0.24400 10 N 1 pz Ryd( 3p) 0.00111 0.70342 11 N 1 dxy Ryd( 3d) 0.00000 1.67082 12 N 1 dxz Ryd( 3d) 0.00103 1.75772 13 N 1 dyz Ryd( 3d) 0.00103 1.75772 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67082 15 N 1 dz2 Ryd( 3d) 0.00200 2.04614 16 N 2 S Cor( 1S) 1.99996 -14.43311 17 N 2 S Val( 2S) 1.89054 -0.78928 18 N 2 S Ryd( 3S) 0.00436 0.97252 19 N 2 S Ryd( 4S) 0.00000 3.22577 20 N 2 px Val( 2p) 0.99884 -0.26151 21 N 2 px Ryd( 3p) 0.00013 0.67171 22 N 2 py Val( 2p) 0.99884 -0.26151 23 N 2 py Ryd( 3p) 0.00013 0.67171 24 N 2 pz Val( 2p) 1.10203 -0.24400 25 N 2 pz Ryd( 3p) 0.00111 0.70342 26 N 2 dxy Ryd( 3d) 0.00000 1.67082 27 N 2 dxz Ryd( 3d) 0.00103 1.75772 28 N 2 dyz Ryd( 3d) 0.00103 1.75772 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67082 30 N 2 dz2 Ryd( 3d) 0.00200 2.04614 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99996 4.99025 0.00979 7.00000 N 2 0.00000 1.99996 4.99025 0.00979 7.00000 ======================================================================= * Total * 0.00000 3.99992 9.98051 0.01957 14.00000 Natural Population -------------------------------------------------------- Core 3.99992 ( 99.9981% of 4) Valence 9.98051 ( 99.8051% of 10) Natural Minimal Basis 13.98043 ( 99.8602% of 14) Natural Rydberg Basis 0.01957 ( 0.1398% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.89)2p( 3.10) N 2 [core]2S( 1.89)2p( 3.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99882 0.00118 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99992 ( 99.998% of 4) Valence Lewis 9.99890 ( 99.989% of 10) ================== ============================ Total Lewis 13.99882 ( 99.992% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00118 ( 0.008% of 14) ================== ============================ Total non-Lewis 0.00118 ( 0.008% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 11.24%)p 7.88( 88.57%)d 0.02( 0.19%) 0.0000 -0.3292 0.0635 -0.0002 0.0000 0.0000 0.0000 0.0000 0.9408 0.0256 0.0000 0.0000 0.0000 0.0000 -0.0435 ( 50.00%) 0.7071* N 2 s( 11.24%)p 7.88( 88.57%)d 0.02( 0.19%) 0.0000 -0.3292 0.0635 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9408 -0.0256 0.0000 0.0000 0.0000 0.0000 -0.0435 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0115 0.0000 0.0000 0.0000 0.0000 -0.0320 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0320 0.0000 0.0000 4. (1.99996) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99945) LP ( 1) N 1 s( 89.14%)p 0.12( 10.85%)d 0.00( 0.00%) 0.0000 0.9441 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.3294 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0053 7. (1.99945) LP ( 1) N 2 s( 89.14%)p 0.12( 10.85%)d 0.00( 0.00%) 0.0000 0.9441 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3294 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0053 8. (0.00056) RY*( 1) N 1 s( 12.94%)p 6.11( 79.04%)d 0.62( 8.01%) 0.0000 -0.0026 0.3541 0.0634 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.8890 0.0000 0.0000 0.0000 0.0000 -0.2831 9. (0.00003) RY*( 2) N 1 s( 52.67%)p 0.41( 21.42%)d 0.49( 25.91%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 34.07%)p 0.00( 0.05%)d 1.93( 65.88%) 18. (0.00056) RY*( 1) N 2 s( 12.94%)p 6.11( 79.04%)d 0.62( 8.01%) 0.0000 -0.0026 0.3541 0.0634 0.0000 0.0000 0.0000 0.0000 0.0137 0.8890 0.0000 0.0000 0.0000 0.0000 -0.2831 19. (0.00003) RY*( 2) N 2 s( 52.67%)p 0.41( 21.42%)d 0.49( 25.91%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 34.07%)p 0.00( 0.05%)d 1.93( 65.88%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 11.24%)p 7.88( 88.57%)d 0.02( 0.19%) ( 50.00%) -0.7071* N 2 s( 11.24%)p 7.88( 88.57%)d 0.02( 0.19%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 6. LP ( 1) N 1 / 18. RY*( 1) N 2 0.63 1.54 0.028 7. LP ( 1) N 2 / 8. RY*( 1) N 1 0.63 1.54 0.028 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.61640 2. BD ( 2) N 1 - N 2 2.00000 -0.35675 3. BD ( 3) N 1 - N 2 2.00000 -0.35675 4. CR ( 1) N 1 1.99996 -14.43315 5. CR ( 1) N 2 1.99996 -14.43315 6. LP ( 1) N 1 1.99945 -0.75135 18(v) 7. LP ( 1) N 2 1.99945 -0.75135 8(v) 8. RY*( 1) N 1 0.00056 0.78662 9. RY*( 2) N 1 0.00003 0.94503 10. RY*( 3) N 1 0.00000 0.67212 11. RY*( 4) N 1 0.00000 0.67212 12. RY*( 5) N 1 0.00000 3.24395 13. RY*( 6) N 1 0.00000 1.67082 14. RY*( 7) N 1 0.00000 1.75688 15. RY*( 8) N 1 0.00000 1.75688 16. RY*( 9) N 1 0.00000 1.67082 17. RY*( 10) N 1 0.00000 1.96446 18. RY*( 1) N 2 0.00056 0.78662 19. RY*( 2) N 2 0.00003 0.94503 20. RY*( 3) N 2 0.00000 0.67212 21. RY*( 4) N 2 0.00000 0.67212 22. RY*( 5) N 2 0.00000 3.24395 23. RY*( 6) N 2 0.00000 1.67082 24. RY*( 7) N 2 0.00000 1.75688 25. RY*( 8) N 2 0.00000 1.75688 26. RY*( 9) N 2 0.00000 1.67082 27. RY*( 10) N 2 0.00000 1.96446 28. BD*( 1) N 1 - N 2 0.00000 0.06817 29. BD*( 2) N 1 - N 2 0.00000 -0.16540 30. BD*( 3) N 1 - N 2 0.00000 -0.16540 ------------------------------- Total Lewis 13.99882 ( 99.9916%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00118 ( 0.0084%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.159579147 -0.250153603 0.049838873 2 7 0.159579147 0.250153603 -0.049838873 ------------------------------------------------------------------- Cartesian Forces: Max 0.250153603 RMS 0.173710720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.300875793 RMS 0.300875793 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.23723 ITU= 0 Eigenvalues --- 0.23723 RFO step: Lambda=-2.04796618D-01 EMin= 2.37233353D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02570 -0.30088 0.00000 -0.30000 -0.30000 2.72570 Item Value Threshold Converged? Maximum Force 0.300876 0.000450 NO RMS Force 0.300876 0.000300 NO Maximum Displacement 0.124713 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.958724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.331933 -0.074614 -0.595794 2 7 0 -1.096944 -1.273832 -0.356870 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.721188 2 7 0 0.000000 0.000000 -0.721188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.6949548 34.6949548 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 17.9770518085 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.06D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.368310060 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0173 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.173944640 -0.272672709 0.054325424 2 7 0.173944640 0.272672709 -0.054325424 ------------------------------------------------------------------- Cartesian Forces: Max 0.272672709 RMS 0.189348353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.327960967 RMS 0.327960967 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.51D-02 DEPred=-7.96D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.09028 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09028 RFO step: Lambda=-3.76195113D-01 EMin=-9.02839131D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.90D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72570 -0.32796 0.00000 -0.50454 -0.50454 2.22116 Item Value Threshold Converged? Maximum Force 0.327961 0.000450 NO RMS Force 0.327961 0.000300 NO Maximum Displacement 0.209741 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.769600D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.402736 -0.185604 -0.573681 2 7 0 -1.026141 -1.162842 -0.378983 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.587693 2 7 0 0.000000 0.000000 -0.587693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 52.2470900 52.2470900 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.0605512655 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 8.44D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.512284701 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.087471479 -0.137118828 0.027318607 2 7 0.087471479 0.137118828 -0.027318607 ------------------------------------------------------------------- Cartesian Forces: Max 0.137118828 RMS 0.095217538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.164921614 RMS 0.164921614 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.44D-01 DEPred=-1.77D-01 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 8.14D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.32315 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.32315 RFO step: Lambda= 0.00000000D+00 EMin= 3.23145931D-01 Quartic linear search produced a step of 0.27424. Iteration 1 RMS(Cart)= 0.09783868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22116 -0.16492 -0.13836 0.00000 -0.13836 2.08279 Item Value Threshold Converged? Maximum Force 0.164922 0.000450 NO RMS Force 0.164922 0.000300 NO Maximum Displacement 0.057519 0.001800 NO RMS Displacement 0.097839 0.001200 NO Predicted change in Energy=-1.972606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.422154 -0.216042 -0.567617 2 7 0 -1.006724 -1.132404 -0.385047 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.551084 2 7 0 0.000000 0.000000 -0.551084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.4194556 59.4194556 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5260839015 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.25D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524096743 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005404144 0.008471445 -0.001687792 2 7 -0.005404144 -0.008471445 0.001687792 ------------------------------------------------------------------- Cartesian Forces: Max 0.008471445 RMS 0.005882709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010189151 RMS 0.010189151 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.18D-02 DEPred=-1.97D-02 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1509D-01 Trust test= 5.99D-01 RLast= 1.38D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.26557 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.26557 RFO step: Lambda= 0.00000000D+00 EMin= 1.26557321D+00 Quartic linear search produced a step of -0.04572. Iteration 1 RMS(Cart)= 0.00447347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08279 0.01019 0.00633 0.00000 0.00633 2.08912 Item Value Threshold Converged? Maximum Force 0.010189 0.000450 NO RMS Force 0.010189 0.000300 NO Maximum Displacement 0.002630 0.001800 NO RMS Displacement 0.004473 0.001200 NO Predicted change in Energy=-3.913450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.421266 -0.214650 -0.567894 2 7 0 -1.007611 -1.133796 -0.384770 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552758 2 7 0 0.000000 0.000000 -0.552758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0601232 59.0601232 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4548403683 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028525 -0.000044715 0.000008909 2 7 0.000028525 0.000044715 -0.000008909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044715 RMS 0.000031051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053781 RMS 0.000053781 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.19D-05 DEPred=-3.91D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-03 DXNew= 1.4270D+00 1.8979D-02 Trust test= 8.16D-01 RLast= 6.33D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.61907 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.61907 RFO step: Lambda= 0.00000000D+00 EMin= 1.61906725D+00 Quartic linear search produced a step of -0.00531. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.38D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08912 -0.00005 -0.00003 0.00000 -0.00003 2.08909 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-8.931114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.421266 -0.214650 -0.567894 2 7 0 -1.007611 -1.133796 -0.384770 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552758 2 7 0 0.000000 0.000000 -0.552758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0601232 59.0601232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78518 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54799 1.54799 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59368 2.59368 Alpha virt. eigenvalues -- 2.81670 3.28940 3.58816 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12331 6 3S 0.00000 0.34074 0.00000 0.00000 3.85280 7 3PX 0.23422 0.00000 0.55954 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55954 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58348 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12331 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85280 22 3PX 0.23422 0.00000 -0.55954 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55954 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58348 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45992 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 0.00000 0.63285 0.00000 -0.68548 4 2PY 0.00000 0.63285 0.00000 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31156 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 1.21681 8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 9 3PZ 0.89040 0.00000 0.00000 0.38364 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04693 15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45992 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 0.00000 0.63285 0.00000 0.68548 19 2PY 0.00000 0.63285 0.00000 0.00000 0.00000 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31156 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 -1.21681 23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 24 3PZ -0.89040 0.00000 0.00000 -0.38364 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04693 30 4YZ 0.00000 0.08311 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78518 1.23889 1.44992 1.44992 1 1 N 1S 0.00000 -0.06537 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24424 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 6 3S 0.00000 1.24248 6.89692 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21681 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01579 -3.12447 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31292 0.01059 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02257 0.00000 0.00000 17 2S 0.00000 0.24424 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 21 3S 0.00000 -1.24248 -6.89692 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21681 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01579 -3.12447 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31292 -0.01059 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54799 1.54799 1.93900 1.93900 2.40432 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.00000 0.26228 0.00000 0.00000 0.00000 4 2PY 0.26228 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33726 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 7 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 8 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56336 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66676 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66676 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.00000 0.26228 0.00000 0.00000 0.00000 19 2PY 0.26228 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33726 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 22 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 23 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56336 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66676 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66676 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59368 2.59368 2.81670 3.28940 3.58816 1 1 N 1S 0.00000 0.00000 0.00112 -0.24613 -0.35227 2 2S 0.00000 0.00000 0.43789 1.27465 0.54799 3 2PX 0.00000 -0.23454 0.00000 0.00000 0.00000 4 2PY -0.23454 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08738 -0.13975 0.41625 6 3S 0.00000 0.00000 3.22493 0.81713 3.95492 7 3PX 0.00000 -0.48347 0.00000 0.00000 0.00000 8 3PY -0.48347 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72697 0.05300 -1.23977 10 4XX 0.00000 0.00000 -0.49823 -0.79687 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79687 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09204 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10797 0.00000 0.00000 0.00000 15 4YZ 1.10797 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00112 -0.24613 0.35227 17 2S 0.00000 0.00000 -0.43789 1.27465 -0.54799 18 2PX 0.00000 0.23454 0.00000 0.00000 0.00000 19 2PY 0.23454 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08738 0.13975 0.41625 21 3S 0.00000 0.00000 -3.22493 0.81713 -3.95492 22 3PX 0.00000 0.48347 0.00000 0.00000 0.00000 23 3PY 0.48347 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72697 -0.05300 -1.23977 25 4XX 0.00000 0.00000 0.49823 -0.79687 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79687 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09204 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10797 0.00000 0.00000 0.00000 30 4YZ 1.10797 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47982 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61855 6 3S -0.25414 0.56011 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61855 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450393 0.549607 2 N 0.549607 6.450393 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0490 YY= -10.0490 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0063 YYYY= -8.0063 ZZZZ= -30.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345484036829D+01 E-N=-3.026338553679D+02 KE= 1.084739718254D+02 Symmetry AG KE= 5.302679948221D+01 Symmetry B1G KE= 1.496230779920D-30 Symmetry B2G KE= 2.412814617195D-30 Symmetry B3G KE= 4.190226317808D-31 Symmetry AU KE= 1.621375076826D-30 Symmetry B1U KE= 4.865765271883D+01 Symmetry B2U KE= 3.394759812189D+00 Symmetry B3U KE= 3.394759812189D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446769 21.954603 2 (SGU)--O -14.445122 21.970867 3 (SGG)--O -1.123824 2.539879 4 (SGU)--O -0.553427 2.357959 5 (PIU)--O -0.462394 1.697380 6 (PIU)--O -0.462394 1.697380 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024128 2.078646 9 (PIG)--V -0.024128 2.078646 10 (SGU)--V 0.413653 1.621648 11 (SGG)--V 0.591056 1.502007 12 (PIU)--V 0.605903 2.341470 13 (PIU)--V 0.605903 2.341470 14 (SGG)--V 0.640051 2.074491 15 (PIG)--V 0.751151 2.680762 16 (PIG)--V 0.751151 2.680762 17 (SGU)--V 0.785184 3.559777 18 (SGU)--V 1.238893 2.872775 19 (DLTG)--V 1.449917 2.592489 20 (DLTG)--V 1.449917 2.592489 21 (PIU)--V 1.547986 2.994366 22 (PIU)--V 1.547986 2.994366 23 (DLTU)--V 1.939003 3.095248 24 (DLTU)--V 1.939003 3.095248 25 (SGG)--V 2.404324 4.077988 26 (PIG)--V 2.593678 3.925250 27 (PIG)--V 2.593678 3.925250 28 (SGU)--V 2.816700 5.872636 29 (SGG)--V 3.289396 8.512803 30 (SGU)--V 3.588164 9.618797 Total kinetic energy from orbitals= 1.084739718254D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23056 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05436 13 N 1 dyz Ryd( 3d) 0.00455 2.05436 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55316 16 N 2 S Cor( 1S) 1.99975 -14.23056 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05436 28 N 2 dyz Ryd( 3d) 0.00455 2.05436 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55316 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24058 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44196 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91880 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44196 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91880 28. BD*( 1) N 1 - N 2 0.00000 0.89830 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d,p)|N2|FR216|14-Mar- 2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||N2||0,1|N,-0.421265813,-0.2146502068,-0.567894 196|N,-1.007611347,-1.1337956632,-0.384770014||Version=EM64W-G09RevD.0 1|State=1-SGG|HF=-109.5241287|RMSD=1.180e-009|RMSF=3.105e-005|Dipole=0 .,0.,0.|Quadrupole=0.0602685,-0.4146119,0.3543434,-0.5108116,0.1017706 ,0.1595338|PG=D*H [C*(N1.N1)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 15:14:10 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk" -- N2 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.421265813,-0.2146502068,-0.567894196 N,0,-1.007611347,-1.1337956632,-0.384770014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.421266 -0.214650 -0.567894 2 7 0 -1.007611 -1.133796 -0.384770 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552758 2 7 0 0.000000 0.000000 -0.552758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0601232 59.0601232 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4548403683 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\1styearlab\Azoto.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 3.12D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78518 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54799 1.54799 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59368 2.59368 Alpha virt. eigenvalues -- 2.81670 3.28940 3.58816 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12331 6 3S 0.00000 0.34074 0.00000 0.00000 3.85280 7 3PX 0.00000 0.00000 0.55954 0.00000 0.00000 8 3PY 0.23422 0.00000 0.00000 0.55954 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58348 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12331 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85280 22 3PX 0.00000 0.00000 -0.55954 0.00000 0.00000 23 3PY 0.23422 0.00000 0.00000 -0.55954 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58348 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45992 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.63285 0.00000 -0.68548 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31156 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.62768 0.00000 1.21681 9 3PZ 0.89040 0.00000 0.00000 0.38364 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.08311 0.00000 -0.04693 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45992 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.63285 0.00000 0.68548 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31156 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.62768 0.00000 -1.21681 24 3PZ -0.89040 0.00000 0.00000 -0.38364 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 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0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450393 0.549607 2 N 0.549607 6.450393 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0490 YY= -10.0490 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0063 YYYY= -8.0063 ZZZZ= -30.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345484036829D+01 E-N=-3.026338553679D+02 KE= 1.084739718254D+02 Symmetry AG KE= 5.302679948221D+01 Symmetry B1G KE= 2.024534345536D-32 Symmetry B2G KE= 5.718523969274D-30 Symmetry B3G KE= 1.301340323278D-30 Symmetry AU KE= 9.961388086937D-32 Symmetry B1U KE= 4.865765271883D+01 Symmetry B2U KE= 3.394759812189D+00 Symmetry B3U KE= 3.394759812189D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446769 21.954603 2 (SGU)--O -14.445122 21.970867 3 (SGG)--O -1.123824 2.539879 4 (SGU)--O -0.553427 2.357959 5 (PIU)--O -0.462394 1.697380 6 (PIU)--O -0.462394 1.697380 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024128 2.078646 9 (PIG)--V -0.024128 2.078646 10 (SGU)--V 0.413653 1.621648 11 (SGG)--V 0.591056 1.502007 12 (PIU)--V 0.605903 2.341470 13 (PIU)--V 0.605903 2.341470 14 (SGG)--V 0.640051 2.074491 15 (PIG)--V 0.751151 2.680762 16 (PIG)--V 0.751151 2.680762 17 (SGU)--V 0.785184 3.559777 18 (SGU)--V 1.238893 2.872775 19 (DLTG)--V 1.449917 2.592489 20 (DLTG)--V 1.449917 2.592489 21 (PIU)--V 1.547986 2.994366 22 (PIU)--V 1.547986 2.994366 23 (DLTU)--V 1.939003 3.095248 24 (DLTU)--V 1.939003 3.095248 25 (SGG)--V 2.404324 4.077988 26 (PIG)--V 2.593678 3.925250 27 (PIG)--V 2.593678 3.925250 28 (SGU)--V 2.816700 5.872636 29 (SGG)--V 3.289396 8.512803 30 (SGU)--V 3.588164 9.618797 Total kinetic energy from orbitals= 1.084739718254D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23056 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05436 13 N 1 dyz Ryd( 3d) 0.00455 2.05436 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55316 16 N 2 S Cor( 1S) 1.99975 -14.23056 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05436 28 N 2 dyz Ryd( 3d) 0.00455 2.05436 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55316 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24058 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44196 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91880 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44196 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91880 28. BD*( 1) N 1 - N 2 0.00000 0.89830 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0011 0.0011 0.0019 10.8572 10.8572 2457.1748 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2457.1748 Red. masses -- 14.0031 Frc consts -- 49.8133 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.55769 30.55769 X 0.00000 0.85749 -0.51450 Y 0.00000 0.51450 0.85749 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83444 Rotational constant (GHZ): 59.060123 Zero-point vibrational energy 14697.2 (Joules/Mol) 3.51271 (Kcal/Mol) Vibrational temperatures: 3535.32 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815543D+06 5.911447 13.611610 Total V=0 0.306391D+09 8.486277 19.540374 Vib (Bot) 0.266179D-02 -2.574826 -5.928757 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525942D+02 1.720938 3.962607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028525 -0.000044715 0.000008909 2 7 0.000028525 0.000044715 -0.000008909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044715 RMS 0.000031051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053782 RMS 0.000053782 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.59977 ITU= 0 Eigenvalues --- 1.59977 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08912 -0.00005 0.00000 -0.00003 -0.00003 2.08909 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-9.040444D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|N2|FR216|14-Mar- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||N2||0,1|N,-0.421265813,-0.2146502068,-0.567894196|N,-1.00761 1347,-1.1337956632,-0.384770014||Version=EM64W-G09RevD.01|State=1-SGG| HF=-109.5241287|RMSD=0.000e+000|RMSF=3.105e-005|ZeroPoint=0.0055979|Th ermal=0.0079584|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=8.1622376,3.1733015,11.1123247,-0.63 22266,-0.9910679,6.3353639|PG=D*H [C*(N1.N1)]|NImag=0||0.45004546,0.70 543477,1.10585899,-0.14054594,-0.22031747,0.04392576,-0.45004546,-0.70 543477,0.14054594,0.45004546,-0.70543477,-1.10585899,0.22031747,0.7054 3477,1.10585899,0.14054594,0.22031747,-0.04392576,-0.14054594,-0.22031 747,0.04392576||0.00002853,0.00004472,-0.00000891,-0.00002853,-0.00004 472,0.00000891|||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 15:14:20 2017.